Name
Title | ||
|---|---|---|
Ab Initio and Molecular Mechanics /MM2 and MM3) Calculations of Nonconjugated Positively Charged Nitrogen-Containg Compounds |
Abstract | ||
|---|---|---|
High-level ab initio calculations have been performed on N-methyl-N-methyleneammonium and related compounds to obtain accurate rotational barriers, structures, and vibrational frequencies. The 6-31G** basis set has been utilized at the Hartree-Fock level of theory for these calculations because little experimental data are available. The MM2(91) and MM3(94) force fields have been parameterized to include these nonconjugated charged nitrogen-containing compounds. Molecular mechanics geometries and vibrational frequencies compare well with the ab initio results. (C) 1995 by John Wiley & Sons, Inc. |
Year | DOI | Venue |
|---|---|---|
1995 | 10.1002/jcc.540161007 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
nitrogen,molecular mechanics | Molecular mechanics,Molecular physics,Spartan,Ab initio quantum chemistry methods,Nitrogen,Computational chemistry,Chemistry,Ab initio,Basis set | Journal |
Volume | Issue | ISSN |
16 | 10 | 0192-8651 |
Citations | PageRank | References |
1 | 0.63 | 0 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Georgia McGaughey | 1 | 92 | 9.06 |
| Eugene L. Stewart | 2 | 5 | 1.92 |
| J. Phillip Bowen | 3 | 15 | 13.55 |